methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(3-phenylpropyl)amine

• ChemBase编号: 461475
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CCCc1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N5S/c1-24(14-6-9-17-7-4-3-5-8-17)15-19-22-23-20(25(19)2)26-16-18-10-12-21-13-11-18/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3
• InChIKey: JLJFYERFOBTECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(3-phenylpropyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(3-phenylpropyl)amine
• 别名: N-methyl-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5663209
• LogD (pH = 7.4): 3.119906
• Log P: 3.3057563
• 摩尔折射率: 110.7011 cm^3
• 极化性: 41.89219 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.37
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9